3-(cyclohexylazaniumyl)propanoate

C9H17NO2 — CID 42554352

IUPAC3-(cyclohexylazaniumyl)propanoate
SMILESO=C([O-])CC[NH2+]C1CCCCC1
InChIInChI=1S/C9H17NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h8,10H,1-7H2,(H,11,12)
InChIKeyATFRXUJCSMOJPH-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.98
Rot. Bonds4

About 3-(cyclohexylazaniumyl)propanoate

3-(cyclohexylazaniumyl)propanoate (PubChem CID 42554352) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(cyclohexylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(cyclohexylazaniumyl)propanoate
PubChem CID42554352
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(cyclohexylazaniumyl)propanoate
SMILESO=C([O-])CC[NH2+]C1CCCCC1
InChIInChI=1S/C9H17NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h8,10H,1-7H2,(H,11,12)
InChIKeyATFRXUJCSMOJPH-UHFFFAOYSA-N
XLogP-0.98
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Cyclohexylaminopropionic acid
CID 33631
Dicyclohexylammonium acetate
CID 26619
Ethyl 3-(cyclohexylamino)propanoate
CID 243063
Cyclohexyldimethylammonium acetate
CID 57376524
Methyl 3-(cyclohexylamino)propanoate
CID 11458109
3-(Dodecylammonio)-propionate
CID 59269989
3-(Cyclohexylamino)propanoic acid hydrochloride
CID 137971686
3-(Cyclohexylamino)butanoic acid
CID 13200145
3-(Cyclohexylamino)-2-methylpropanoic acid
CID 13859967
r-3-(2-Heptylamino)-propionic acid
CID 23591248
Sodium 3-N-cyclohexylaminopropionate
CID 90478284
3-(Cyclohexylamino)-2-fluoro-2-methylpropanoic acid
CID 123573302

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylazaniumyl)propanoate?
The IUPAC name of 3-(cyclohexylazaniumyl)propanoate (CID 42554352) is 3-(cyclohexylazaniumyl)propanoate.
What is the SMILES notation for 3-(cyclohexylazaniumyl)propanoate?
The canonical SMILES for 3-(cyclohexylazaniumyl)propanoate is O=C([O-])CC[NH2+]C1CCCCC1.
What is the InChIKey of 3-(cyclohexylazaniumyl)propanoate?
The InChIKey is ATFRXUJCSMOJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h8,10H,1-7H2,(H,11,12).
What are the key properties of 3-(cyclohexylazaniumyl)propanoate?
3-(cyclohexylazaniumyl)propanoate has a molecular weight of 171.24 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylazaniumyl)propanoate is sourced from PubChem (CID 42554352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).